ID: ALA571876
Chembl Id: CHEMBL571876
PubChem CID: 2251578
Max Phase: Preclinical
Molecular Formula: C20H11Cl2NO3S
Molecular Weight: 416.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1S/C(=C\c2ccc(-c3ccc(Cl)cc3Cl)o2)C(=O)N1c1ccccc1
Standard InChI: InChI=1S/C20H11Cl2NO3S/c21-12-6-8-15(16(22)10-12)17-9-7-14(26-17)11-18-19(24)23(20(25)27-18)13-4-2-1-3-5-13/h1-11H/b18-11-
Standard InChI Key: KBOCYOQINQKXNY-WQRHYEAKSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 416.29 | Molecular Weight (Monoisotopic): 414.9837 | AlogP: 6.49 | #Rotatable Bonds: 3 |
| Polar Surface Area: 50.52 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 5.57 | CX LogD: 5.57 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.46 | Np Likeness Score: -1.80 |
| 1. Faridi MH, Maiguel D, Barth CJ, Stoub D, Day R, Schürer S, Gupta V.. (2009) Identification of novel agonists of the integrin CD11b/CD18., 19 (24): [PMID:19879752] [10.1016/j.bmcl.2009.10.077] |
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